(1R,2R,4R,5S)-3-ethyl-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene

C9H12O2 — CID 134992736

IUPAC(1R,2R,4R,5S)-3-ethyl-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene
SMILESCCC1[C@@H]2[C@@H]1[C@H]1C=C[C@@H]2OO1
InChIInChI=1S/C9H12O2/c1-2-5-8-6-3-4-7(9(5)8)11-10-6/h3-9H,2H2,1H3/t5?,6-,7+,8-,9-/m0/s1
InChIKeyVEMGMLFKPBMOTP-OTJDUATISA-N
MW152.19 g/mol
LogP1.53
Rot. Bonds1

About (1R,2R,4R,5S)-3-ethyl-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene

(1R,2R,4R,5S)-3-ethyl-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene (PubChem CID 134992736) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (1R,2R,4R,5S)-3-ethyl-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene.

Molecular Properties

Compound Name(1R,2R,4R,5S)-3-ethyl-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene
PubChem CID134992736
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(1R,2R,4R,5S)-3-ethyl-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene
SMILESCCC1[C@@H]2[C@@H]1[C@H]1C=C[C@@H]2OO1
InChIInChI=1S/C9H12O2/c1-2-5-8-6-3-4-7(9(5)8)11-10-6/h3-9H,2H2,1H3/t5?,6-,7+,8-,9-/m0/s1
InChIKeyVEMGMLFKPBMOTP-OTJDUATISA-N
XLogP1.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5S)-3-ethyl-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene?
The IUPAC name of (1R,2R,4R,5S)-3-ethyl-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene (CID 134992736) is (1R,2R,4R,5S)-3-ethyl-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene.
What is the SMILES notation for (1R,2R,4R,5S)-3-ethyl-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene?
The canonical SMILES for (1R,2R,4R,5S)-3-ethyl-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene is CCC1[C@@H]2[C@@H]1[C@H]1C=C[C@@H]2OO1.
What is the InChIKey of (1R,2R,4R,5S)-3-ethyl-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene?
The InChIKey is VEMGMLFKPBMOTP-OTJDUATISA-N. The full InChI is InChI=1S/C9H12O2/c1-2-5-8-6-3-4-7(9(5)8)11-10-6/h3-9H,2H2,1H3/t5?,6-,7+,8-,9-/m0/s1.
What are the key properties of (1R,2R,4R,5S)-3-ethyl-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene?
(1R,2R,4R,5S)-3-ethyl-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene has a molecular weight of 152.19 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5S)-3-ethyl-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene is sourced from PubChem (CID 134992736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).